Unusual Spin Exchanges Mediated by the Molecular Anion P<sub>2</sub>S<sub>6</sub><sup>4−</sup>: Theoretical Analyses of the Magnetic Ground States, Magnetic Anisotropy and Spin Exchanges of MPS<sub>3</sub> (M = Mn, Fe, Co, Ni)

Unusual Spin Exchanges Mediated by the Molecular Anion P<sub>2</sub>S<sub>6</sub><sup>4−</sup>: Theoretical Analyses of the Magnetic Ground States, Magnetic Anisotropy and Spin Exchanges of MPS<sub>3</sub> (M = Mn, Fe, Co, Ni)

We examined the magnetic ground states, the preferred spin orientations and the spin exchanges of four layered phases MPS<sub>3</sub> (M = Mn, Fe, Co, Ni) by first principles density functional theory plus onsite repulsion (DFT + U) calculations. The magnetic ground states predicted for...

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Bibliographic Details
Main Authors: Hyun-Joo Koo, Reinhard Kremer, Myung-Hwan Whangbo
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Molecules
Subjects:
magnetic ground state
spin exchange
magnetic anisotropy
molecular anion
MPS<sub>3</sub>
magnetic orbitals
Online Access:https://www.mdpi.com/1420-3049/26/5/1410

Internet

https://www.mdpi.com/1420-3049/26/5/1410

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